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- ChemComp-IIQ: ~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IIQ
NameName: ~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C21H22N6O3 / Number of atoms: 52 / Formula weight: 406.438 / Formal charge: 0
Others

7yc1

Type: non-polymer / PDB classification: HETAIN / Three letter code: IIQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YC1
History
Create componentJul 1, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
OpenEye OEToolkits 2.0.7CCCn1cc(c2c1ccc(n2)C=O)C(=O)Nc3cc(c(cn3)C#N)NCCOC

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SMILES CANONICAL

CACTVS 3.385CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
OpenEye OEToolkits 2.0.7CCCn1cc(c2c1ccc(n2)C=O)C(=O)Nc3cc(c(cn3)C#N)NCCOC

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InChI

InChI 1.06InChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)

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InChIKey

InChI 1.06VENQMPULOCFARJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yc1:
Crystal structure of FGFR4 kinase domain with 10d

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